scholarly journals 52.2: Coupled 3D Master Equation and 1D Drift‐Diffusion Approach for Advanced OLED Modeling

2021 ◽  
Vol 52 (S1) ◽  
pp. 376-376
Author(s):  
Simon Zeder ◽  
Christoph Kirsch ◽  
Urs Aeberhard ◽  
Balthasar Blülle ◽  
Sandra Jenatsch ◽  
...  
Keyword(s):  
Master Equation ◽  
Drift Diffusion

scholarly journals Coupled 3D master equation and 1D drift‐diffusion approach for advanced OLED modeling

2020 ◽  
Vol 28 (5) ◽  
pp. 440-449 ◽  
Author(s):  
Simon Zeder ◽  
Christoph Kirsch ◽  
Urs Aeberhard ◽  
Balthasar Blülle ◽  
Sandra Jenatsch ◽  
...  
Keyword(s):  
Master Equation ◽  
Drift Diffusion

P‐184: Distinguished Poster: Coupled 3D Master Equation and 1D Drift‐Diffusion Approach for Advanced OLED Modeling

2020 ◽  
Vol 51 (1) ◽  
pp. 2067-2070
Author(s):  
Simon Zeder ◽  
Christoph Kirsch ◽  
Urs Aeberhard ◽  
Balthasar Blülle ◽  
Sandra Jenatsch ◽  
...  
Keyword(s):  
Master Equation ◽  
Drift Diffusion

Terahertz Radiators Based on Si~3C-SiC MQW IMPATT Diodes

2020 ◽  
Vol 10 (4) ◽  
pp. 501-506
Author(s):  
Monisha Ghosh ◽  
Arindam Biswas ◽  
Aritra Acharyya
Keyword(s):  
High Frequency ◽  
Multiple Quantum Well ◽  
Multiple Quantum ◽  
Noise Performance ◽  
Rf Power ◽  
Drift Diffusion ◽  
Frequency Bands ◽  
Atmospheric Window ◽  
Lower Noise ◽  
Impatt Diodes

Aims:: The potentiality of Multiple Quantum Well (MQW) Impacts Avalanche Transit Time (IMPATT) diodes based on Si~3C-SiC heterostructures as possible terahertz radiators have been explored in this paper. Objective:: The static, high frequency and noise performance of MQW devices operating at 94, 140, and 220 GHz atmospheric window frequencies, as well as 0.30 and 0.50 THz frequency bands, have been studied in this paper. Methods: The simulation methods based on a Self-Consistent Quantum Drift-Diffusion (SCQDD) model developed by the authors have been used for the above-mentioned studies. Results: Thus the noise performance of MQW DDRs will be obviously better as compared to the flat Si DDRs operating at different mm-wave and THz frequencies. Conclusion:: Simulation results show that Si~3C-SiC MQW IMPATT sources are capable of providing considerably higher RF power output with the significantly lower noise level at both millimeter-wave (mm-wave) and terahertz (THz) frequency bands as compared to conventional flat Si IMPATT sources.

scholarly journals Direct Kinetic Measurements and Master Equation Modelling of the Unimolecular Decomposition of Resonantly-Stabilized CH2CHCHC(O)OCH3 Radical and an Upper Limit Determination for CH2CHCHC(O)OCH3 + O2 Reaction

2020 ◽  
Vol 234 (7-9) ◽  
pp. 1251-1268 ◽  
Author(s):  
Satya Prakash Joshi ◽  
Prasenjit Seal ◽  
Timo Theodor Pekkanen ◽  
Raimo Sakari Timonen ◽  
Arrke J. Eskola
Keyword(s):  
Master Equation ◽  
Density Functional ◽  
Rate Coefficient ◽  
Decomposition Kinetics ◽  
Basis Sets ◽  
Stationary Points ◽  
Unimolecular Decomposition ◽  
Kinetic Measurements ◽  
Point Energy ◽  
Upper Limit

AbstractMethyl-Crotonate (MC, (E)-methylbut-2-enoate, CH3CHCHC(O)OCH3) is a potential component of surrogate fuels that aim to emulate the combustion of fatty acid methyl ester (FAME) biodiesels with significant unsaturated FAME content. MC has three allylic hydrogens that can be readily abstracted under autoignition and combustion conditions to form a resonantly-stabilized CH2CHCHC(O)OCH3 radical. In this study we have utilized photoionization mass spectrometry to investigate the O2 addition kinetics and thermal unimolecular decomposition of CH2CHCHC(O)OCH3 radical. First we determined an upper limit for the bimolecular rate coefficient of CH2CHCHC(O)OCH3 + O2 reaction at 600 K (k ≤ 7.5 × 10−17 cm3 molecule−1 s−1). Such a small rate coefficient suggest this reaction is unlikely to be important under combustion conditions and subsequent efforts were directed towards measuring thermal unimolecular decomposition kinetics of CH2CHCHC(O)OCH3 radical. These measurements were performed between 750 and 869 K temperatures at low pressures (<9 Torr) using both helium and nitrogen bath gases. The potential energy surface of the unimolecular decomposition reaction was probed at density functional (MN15/cc-pVTZ) level of theory and the electronic energies of the stationary points obtained were then refined using the DLPNO-CCSD(T) method with the cc-pVTZ and cc-pVQZ basis sets. Master equation simulations were subsequently carried out using MESMER code along the kinetically important reaction pathway. The master equation model was first optimized by fitting the zero-point energy corrected reaction barriers and the collisional energy transfer parameters $\Delta{E_{{\text{down}},\;{\text{ref}}}}$ and n to the measured rate coefficients data and then utilize the constrained model to extrapolate the decomposition kinetics to higher pressures and temperatures. Both the experimental results and the MESMER simulations show that the current experiments for the thermal unimolecular decomposition of CH2CHCHC(O)OCH3 radical are in the fall-off region. The experiments did not provide definite evidence about the primary decomposition products.

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